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01.
arXiv (CS.LG) 2026-06-11

A Riemannian Approach to Low-Rank Optimal Transport

arXiv:2606.12120v1 Announce Type: new Abstract: Low-rank optimal transport (OT) mitigates the quadratic scaling of classical solvers, yet existing approaches rely heavily on first-order mirror-descent updates that require careful hyperparameter tuning and ignore the optimization landscape's curvature. To address these limitations, we propose a unified Riemannian geometric framework for low-rank OT, modeling balanced and unbalanced rank-$r$ positive factored couplings as novel smooth embedded submanifolds of the positive orthant. By equipping these manifolds with the Fisher-Rao product metric, we derive tractable formulations for Riemannian projectors, retractions, and Hessian-vector products. Our cost-agnostic framework seamlessly extends to linear OT, Gromov-Wasserstein (GW), fused GW, and their unbalanced counterparts. For balanced OT, our geometric ingredients are computed via efficient conjugate-gradient and iterative Bregman updates. For the unbalanced OT, our operations elegantly reduce to closed-form scalings, completely eliminating inner iterative loops. In both regimes, per-iteration complexity scales linearly with dataset size, and we provide a rank-sufficiency certificate for global optimality verification. Extensive experiments across a range of problem sizes demonstrate that our regularization-free first- and second-order solvers achieve faster convergence and superior performance over existing state-of-the-art low-rank OT solvers.

02.
arXiv (CS.CL) 2026-06-12

Recursive Agent Harnesses

Recursive language models (RLMs) showed that recursion over model calls is an effective strategy for long-context reasoning, and production coding agents have begun to write code that spawns subagents at scale, most recently in Anthropic's dynamic workflows. We name and study the pattern between these two lines of work, where the recursive unit is a full agent harness with filesystem tools, code execution, and planning rather than a model call with no tools. We call this the Recursive Agent Harness (RAH) and frame it as harness recursion, the code-first extension to the model recursion of RLMs. A parent agent generates and runs an executable script that spawns subagent harnesses in parallel for fine-grained workloads and uses structured function calls for small subtasks. We provide a controlled evaluation on long-context reasoning. With the backbone held fixed at GPT-5 to match the published Codex and RLM baselines, RAH improves the Codex coding-agent baseline from 71.75% to 81.36% on Oolong-Synthetic (199 samples, 13 context-length buckets up to 4M tokens), a gain attributable to the harness rather than the model. With a stronger backbone, Claude Sonnet 4.5, the same design reaches 89.77%.

03.
arXiv (math.PR) 2026-06-17

Convergence rate of Euler–Maruyama scheme to the invariant probability measure under total variation distance for the SDEs

arXiv:2505.04218v3 Announce Type: replace Abstract: This article shows the geometric decay rate of Euler-Maruyama scheme for one-dimensional stochastic differential equation towards its invariant probability measure under total variation distance. Firstly, the existence and uniqueness of invariant probability measure and the uniform geometric ergodicity of the chain are studied through introduction of non-atomic Markov chains. Secondly, the equivalent conditions for uniform geometric ergodicity of the chain are discovered, by constructing a split Markov chain based on the original Euler-Maruyama scheme.

04.
arXiv (CS.AI) 2026-06-17

Surrogate Assisted Pedestrian Protection Design via a Foundation Model Orchestrated Workflow

arXiv:2606.17577v1 Announce Type: new Abstract: AI-driven engineering workflows face particular challenges in crash safety design: unlike aerodynamics, crash events involve highly nonlinear contact dynamics, material nonlinearity, and discrete state transitions that are difficult to capture with data-driven surrogate models. To the best of our knowledge, we present the first foundation model–orchestrated workflow for crash safety design that enables surrogate-assisted exploration for pedestrian protection, reducing evaluation time from hours per CAE simulation to seconds. The workflow integrates four components: (1) a surrogate trained on CAE crash simulations to predict pedestrian leg injury metrics from design parameters, achieving an average $R^2=0.87$ and providing distribution-free conformal prediction intervals; (2) multiobjective evolutionary search (NSGA-II) to discover diverse feasible parameter sets under user-specified constraints; (3) a morphing-based geometry generator that maps parameters to topology-preserving 3D shapes; and (4) a natural-language interface in which an LLM orchestrates the workflow and a vision–language model supports semantic comparison of generated designs. In an automotive front-bumper case study, the workflow produces 35 distinct safety-compliant alternatives from a single exploration, a process that would require weeks with conventional CAE iteration. These results suggest that foundation models can serve as integration layers between ML surrogates and physics-based simulation, helping bring AI capabilities to safety-critical engineering domains.

05.
arXiv (CS.CV) 2026-06-18

Learning Patient-Specific Disease Dynamics with Latent Flow Matching for Longitudinal Imaging Generation

Understanding disease progression is a central clinical challenge with direct implications for early diagnosis and personalized treatment. While recent generative approaches have attempted to model progression, key mismatches remain: disease dynamics are inherently continuous and monotonic, yet latent representations are often scattered, lacking semantic structure, and diffusion-based models disrupt continuity with random denoising process. In this work, we propose to treat the disease dynamic as a velocity field and leverage Flow Matching (FM) to align the temporal evolution of patient data. Unlike prior methods, it captures the intrinsic dynamic of disease, making the progression more interpretable. However, a key challenge remains: in latent space, Auto-Encoders (AEs) do not guarantee alignment across patients or correlation with clinical-severity indicators (e.g., age and disease conditions). To address this, we propose to learn patient-specific latent alignment, which enforces patient trajectories to lie along a specific axis, with magnitude increasing monotonically with disease severity. This leads to a consistent and semantically meaningful latent space. Together, we present $\Delta$-LFM, a framework for modeling patient-specific latent progression with flow matching. Across three longitudinal MRI benchmarks, $\Delta$-LFM demonstrates strong empirical performance and, more importantly, offers a new framework for interpreting and visualizing disease dynamics.

06.
arXiv (math.PR) 2026-06-12

Explosion and non-explosion in pure birth Crump–Mode–Jagers branching processes

arXiv:2601.06850v2 Announce Type: replace Abstract: In this short note, we provide an explicit sufficient condition for non-explosion of Crump–Mode–Jagers branching processes with pure birth reproduction. It shows that the standard sufficient condition for explosion, namely the convergence of the series of reciprocals of the birth rates, is – at least for rate sequences without excessive oscillations – remarkably close to being necessary. At the same time, it is not necessary in full generality: we construct a counterexample which also yields a general preferential attachment tree without fitness with an infinite path and no vertices of infinite degree, thereby answering an open question previously raised in the literature.

07.
arXiv (CS.AI) 2026-06-16

From Detection to Recovery: Operational Analysis on LLM Pre-training with 504 GPUs

arXiv:2605.09370v5 Announce Type: replace-cross Abstract: Large-scale AI training is fundamentally a distributed systems problem, where hardware failures are routine operating conditions rather than rare exceptions, yet public operational evidence from production training clusters remains limited. This report presents an empirical analysis of a 63-node NVIDIA B200 production cluster (504 GPUs), using 55 days of Prometheus time-series data and 73 days of operational logs covering 224 multi-node training sessions. The environment is cross-organizational: five parties (SKT, Upstage, Lablup, NVIDIA Korea, VAST Data) share a unified monitoring pipeline. This enabled joint diagnosis of a 60-node-scale storage I/O bottleneck absent in 2-4-node tests, a production-scale phenomenon no single team could isolate alone. We perform three quantitative analyses yielding four findings. First, over 751 Prometheus metrics and 10 XID-identified GPU failures, no single metric is consistently dominant across failure types, motivating multi-signal detection. Second, 523 checkpoint events trace the save/load path from GPU VRAM to the NFS server: restart loading reaches 21.5% of maximum read bandwidth (700 GB/s) and save bursts 16.0% of maximum write bandwidth (250 GB/s), with NFS/RPC queueing and transport-layer backlog rising together. Third, across 224 sessions over 73 days, node exclusions concentrate so the top 3 of 63 nodes account for over 50%. Fourth, auto-retry chain analysis shows a 33.3% success rate over 12 chains (73 attempts), 2.7x the 12.5% manual rate, with a median retry interval of 11 minutes (IQR 10-11). All analyses are grounded in production infrastructure providing session-level workload management, GPU-centric scheduling, and unified observability.

08.
arXiv (CS.AI) 2026-06-11

GILT: An LLM-Free, Tuning-Free Graph Foundational Model for In-Context Learning

arXiv:2510.04567v3 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) are powerful tools for processing relational data but often struggle to generalize to unseen graphs, giving rise to the development of Graph Foundational Models (GFMs). However, current GFMs are challenged by the extreme heterogeneity of graph data, where each graph can possess a unique feature space, label set, and topology. To address this, two main paradigms have emerged. The first leverages Large Language Models (LLMs), but is fundamentally text-dependent, thus struggles to handle the numerical features in vast graphs. The second pre-trains a structure-based model, but the adaptation to new tasks typically requires a costly, per-graph tuning stage, creating a critical efficiency bottleneck. In this work, we move beyond these limitations and introduce Graph In-context Learning Transformer (GILT), a framework built on an LLM-free and tuning-free architecture. GILT introduces a novel token-based framework for in-context learning (ICL) on graphs, reframing classification tasks spanning node, edge and graph levels in a unified framework. This mechanism is the key to handling heterogeneity, as it is designed to operate on generic numerical features. Further, its ability to understand class semantics dynamically from the context enables tuning-free adaptation. Comprehensive experiments show that GILT achieves stronger few-shot performance with significantly less time than LLM-based or tuning-based baselines, validating the effectiveness of our approach. Our code is available at: https://github.com/yiming421/inductnode/.

09.
arXiv (CS.AI) 2026-06-12

CloudCons: A Comprehensive End-to-End Benchmark for Cloud Resource Consolidation

arXiv:2606.13513v1 Announce Type: new Abstract: Driven by conservative over-provisioning to guarantee service reliability, resource utilization in cloud data centers remains at low levels. To mitigate this, the forecast-then-optimize paradigm has emerged to optimize consolidation by anticipating future demands. While emerging time series foundation models promise to enhance this paradigm through zero-shot generalization, existing benchmarks focus solely on prediction error metrics. The actual decision utility of these advanced models remains unverified, rendering their practical value for downstream tasks uncertain. To bridge this gap, we propose CloudCons, a comprehensive end-to-end benchmark designed to evaluate forecasting models within the specific context of cloud resource consolidation. We build high-quality datasets that cover diverse workloads from Huawei Cloud, Microsoft Azure, and Google Borg, capturing distinct service characteristics ranging from synchronized diurnal rhythms to stochastic, pulse-like bursts and high-frequency noise. We conduct an extensive evaluation of statistical, deep learning, and foundation models. Our experiments reveal a pivotal finding: while foundation models demonstrate superior zero-shot forecasting accuracy, this advantage does not inherently translate into better decision utility. Of practical significance, we systematically analyze how the selection of predictive quantiles acts as a critical lever. We provide actionable guidelines for calibrating these selections to balance the trade-off between resource efficiency and service reliability, offering vital insights for real-world deployment decisions.

10.
arXiv (CS.AI) 2026-06-15

Capability Minimization as a Safety Primitive: Risk-Aware Causal Gating for Least-Privilege LLM Agents

arXiv:2606.13884v1 Announce Type: new Abstract: Modern decision systems increasingly rely on learned components whose outputs may be confident yet wrong, exposing downstream actions to costly errors. We introduce Risk-Aware Causal Gating (RACG), a framework that decides whether to act on, defer, or abstain from a model's prediction by combining causal effect estimation with calibrated risk control. RACG models the causal pathway from candidate actions to outcomes and gates each decision according to an estimated counterfactual risk rather than raw predictive confidence. To make gating reliable, we derive distribution-free bounds on the probability of acting under high-risk conditions and show how these bounds translate into operating thresholds that satisfy user-specified safety constraints. We further propose an adaptive gating policy that adjusts to distribution shift by monitoring discrepancies between predicted and realized outcomes, tightening the gate when causal assumptions appear violated. Across simulated interventions and real-world decision benchmarks, RACG reduces high-cost errors substantially while preserving most of the utility of an ungated policy, and it outperforms confidence-based and selective-prediction baselines at matched abstention rates. Our results indicate that explicitly separating causal risk from predictive uncertainty yields decision systems that are both safer and more transparent, offering a principled mechanism for trustworthy automation in high-stakes settings.

11.
arXiv (CS.AI) 2026-06-17

Position: Modular Memory is the Key to Continual Learning Agents

arXiv:2603.01761v2 Announce Type: replace-cross Abstract: Foundation models have transformed machine learning through large-scale pretraining and increased test-time compute. Despite surpassing human performance in several domains, these models remain fundamentally limited in continuous operation, experience accumulation, and personalization, capabilities that are central to adaptive intelligence. While continual learning research has long targeted these goals, its historical focus on in-weight learning (IWL), i.e., updating a single model's parameters to absorb new knowledge, has rendered catastrophic forgetting a persistent challenge. Our position is that combining the strengths of In-Weight Learning (IWL) and the newly emerged capabilities of In-Context Learning (ICL) through the design of modular memory is the missing piece for continual adaptation at scale. We outline a conceptual framework for modular memory-centric architectures that leverage ICL for rapid adaptation and knowledge accumulation, and IWL for stable updates to model capabilities, charting a practical roadmap toward continually learning agents.

12.
arXiv (CS.CL) 2026-06-18

Which Sections of a Research Paper Best Reveal Its Research Methods? Evidence from Library and Information Science

Research methods are essential carriers of knowledge contribution in academic papers. Automatic multi-label classification of research methods can support knowledge services such as method retrieval, review generation, and research intelligence analysis. While existing studies primarily rely on titles and abstracts, abstracts often provide only limited methodological information, whereas utilizing full-text content faces challenges related to excessive length and information redundancy. Therefore, this paper proposes a segment combination strategy by partitioning the full-text content according to its physical postion. Using an annotated corpus of 1,954 full-text articles from three representative journals in Library and Information Science (JASIST, LISR, and JDoc), we evaluate the classification performance of various segments and their combinations across multiple models. Experimental results indicate that methodological information is distributed unevenly within the full-text content, with the middle-to-late and final segments exhibiting greater discriminative power. Furthermore, integrating bibliographic metadata with cross-segment combination strategies effectively enhances classification performance.

13.
arXiv (CS.AI) 2026-06-17

Treatment Response Optimized Clinical Decision Support AI System via Digital Twin Simulation

arXiv:2606.17405v1 Announce Type: new Abstract: Clinical decision support AI systems (CDSASs) must adapt to evolving patient conditions in real-time while adhering to strict safety constraints. We present an online adaptive framework that integrates Treatment Effect (TE) estimation to quantify clinical benefits, a patient Digital Twin (DT) to simulate treatment trajectories, and Reinforcement Learning (RL) for sequential decision-making. The AI system is initially trained on historical medical records and operates in a continuous learning loop. To ensure safety, a rule-based module monitors vital signs and blocks contraindicated treatments. Cases with strong internal model disagreement are flagged for clinician review, simulated in our experiments via a pre-trained outcome model. We validate our framework using both a synthetic clinical simulator and a real-world ovarian cancer dataset from The Cancer Genome Atlas (TCGA). In both simulated and clinical settings, our method demonstrated superior effectiveness and stability in recommending treatments compared to standard computational baselines. Furthermore, the AI system maintains low latency and requires expert consultation for only a minority of cases in our experimental validation, demonstrating its potential as a safe, clinician-supervised tool for personalized medicine that continuously improves through practical use.

14.
arXiv (CS.CL) 2026-06-11

Calibration Drift Under Reasoning: How Chain-of-Thought Budgets Induce Overconfidence in Large Language Models

The ability of large language models (LLMs) to express calibrated uncertainty is important for safe deployment. Chain-of-thought (CoT) reasoning is widely used to improve accuracy and reliability, but its effect on calibration is not fully understood. We show that this picture is incomplete: in some settings, increasing the reasoning budget beyond a task-specific threshold can cause models to become systematically overconfident, assigning high confidence to incorrect answers. We call this phenomenon Calibration Drift Under Reasoning (CDUR) and study it both theoretically and empirically. We define reasoning budget B and analyze conditions under which Expected Calibration Error ECE(B) follows a non-monotonic pattern: it first decreases as reasoning corrects errors, then increases as longer reasoning produces internally consistent but incorrect explanations. We propose a Hypothesis Lock-In model based on autoregressive generation to explain this behavior. We evaluate Llama-3.1-8B and Llama-3.3-70B on 47 reasoning-trap questions across four reasoning budgets and three seeds (1,368 API calls; 574 valid responses). The 8B model shows non-monotonic calibration behavior, while results for the 70B model are limited to baseline evaluation and are inconclusive for budget-dependent effects. We introduce CABStop, a calibration-aware stopping rule that halts reasoning when confidence diverges from an auxiliary accuracy estimate. These results suggest that increasing reasoning depth does not always improve reliability and should be monitored carefully.

15.
arXiv (quant-ph) 2026-06-11

Entanglement preservation and Clauser-Horne nonlocality in electromagnetically induced transparency quantum memories

arXiv:2507.15453v4 Announce Type: replace Abstract: Entanglement preservation in noisy quantum memories represents a central challenge in quantum information science. While experiments have shown that electromagnetically induced transparency (EIT) memories can store entangled photons, a quantitative theoretical analysis of whether nonlocal quantum correlations can survive storage loss induced by ground-state decoherence remains limited. Here we combine the dark-state polariton formalism with a reduced density-operator treatment to derive an EIT-specific effective pure-loss description for the retrieved photonic state in the ground-state-decoherence-limited regime. The analysis reveals that decoherence transforms an initially pure Bell state into a mixed state with a vacuum component and predicts a protocol-dependent storage-efficiency benchmark of 89.7% for violating the chosen unconditional Clauser-Horne (CH) inequality. Above this benchmark, the retrieved photonic state violates the CH inequality without post-selection, whereas below it, this unconditional CH violation is no longer obtained. This framework provides a quantitative theoretical description of entanglement retention, retrieved photonic density operators, and protocol-dependent Bell-test benchmarks in EIT quantum memories.

16.
Nature (Science) 2026-06-09

How ice forms is a mystery — now scientists are cracking the case

Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing. Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing.

17.
arXiv (CS.AI) 2026-06-11

Anomalies in Multivariate Time Series Benchmarks Are Mostly Univariate

arXiv:2606.02670v3 Announce Type: replace-cross Abstract: Many recent multivariate time series anomaly detection (MTSAD) models incorporate cross-channel modeling, under the implicit assumption that the structure of anomalies may be spread across multiple channels. We evaluate this assumption on eight widely used public benchmarks by introducing a per-segment diagnostic framework that flags, for each labeled anomaly, whether at least one channel deviates individually from its normal history, whether the cross-channel correlation structure changes, or both. The framework shows that no cross-channel rupture occurs without an accompanying univariate deviation across a range of reasonable thresholds. A complementary metric also reveals that on six of the eight benchmarks, at least half of the labeled anomaly segments deviate univariately on 89% to 100% of their timesteps, reaching 100% on three of these datasets. To verify that our framework captures cross-channel structure when present, we construct synthetic data of phase-shifted sinusoidal channels with shared noise. Each anomalous segment is altered through one of two channel-wise corruptions that preserve the per-channel marginal distribution while breaking cross-channel structure, and our framework correctly characterizes these segments as cross-channel-only. On these data, channel-dependent (CD) models successfully exploit the cross-channel signal whereas channel-independent (CI) ones fail. The CI/CD comparison of a recent SOTA detector on real benchmarks further confirms that CD modeling brings no measurable gain. We conclude that current MTSAD benchmarks are unsuitable for validating cross-channel modeling capabilities, and we call for the development of more structurally diverse evaluation sets. The code for this study is publicly available.

18.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

19.
arXiv (CS.CL) 2026-06-19

Omnilingual SONAR: Cross-Lingual and Cross-Modal Sentence Embeddings Bridging Massively Multilingual Text and Speech

Cross-lingual sentence encoders typically cover only a few hundred languages and often trade downstream quality for stronger alignment, limiting their adoption. We introduce OmniSONAR, a new family of omnilingual, cross-lingual and cross-modal sentence embedding models that natively embed text, speech, code, and mathematical expressions in a single semantic space, while delivering state-of-the-art downstream performance at the scale of thousands of languages, from high-resource to extremely low-resource varieties. To reach this scale without representation collapse, we use progressive training. We first learn a strong foundational space for 200 languages with an LLM-initialized encoder-decoder, combining token-level decoding with a novel split-softmax contrastive loss and synthetic hard negatives. Building on this foundation, we expand to several thousands language varieties via a two-stage teacher-student encoder distillation framework. Finally, we demonstrate the cross-modal extensibility of this space by seamlessly mapping 177 spoken languages into it. OmniSONAR halves cross-lingual similarity search error on the 200-language FLORES dataset and reduces error by a factor of 15 on the 1,560-language BIBLE benchmark. It also enables strong translation, outperforming NLLB-3B on multilingual benchmarks and exceeding prior models (including much larger LLMs) by 15 chrF++ points on 1,560 languages into English BIBLE translation. OmniSONAR also performs strongly on MTEB and XLCoST. For speech, OmniSONAR achieves a 43% lower similarity-search error and reaches 97% of SeamlessM4T speech-to-text quality, despite being zero-shot for translation (trained only on ASR data). Finally, by training an encoder-decoder LM, Spectrum, exclusively on English text processing OmniSONAR embedding sequences, we unlock high-performance transfer to thousands of languages and speech for complex downstream tasks.

20.
arXiv (math.PR) 2026-06-12

The censored stochastic six-vertex model and parabolic Kazhdan–Lusztig $R$-polynomials

arXiv:2606.12670v1 Announce Type: new Abstract: We introduce a censored version of the stochastic six-vertex model. We show that for parameters $b_1 < b_2$, this model started from the initial condition ${1}_{x>0}$ is stochastically dominated at any time by the blocking measure. This is a partial analog of the censoring inequality for monotone spin systems. In particular, this result allows us to control the behavior of second-class particles. The proof uses parabolic Kazhdan–Lusztig $R$-polynomials, whose appearance is explained using a connection between the stochastic six-vertex model and the Iwahori–Hecke algebras of symmetric groups. Furthermore, we find an intertwining relation for this process using normalized parabolic Kazhdan–Lusztig $R$-polynomials as an intertwining kernel.

21.
bioRxiv (Bioinfo) 2026-06-19

Geometric Deep Learning Reveals Ligandable and Cryptic RNA Binding Small Molecule Pockets (SMARTPocket)

RNAs are important therapeutic targets, however identifying ligandable small-molecule binding pockets remains a major barrier to RNA-targeted drug discovery. Here, SMARTPocket, an atomic-level geometric deep learning framework for predicting RNA-small molecule binding pockets directly from three-dimensional structure is introduced. SMARTPocket represents RNA as full-atom point clouds and uses transfer learning from more than 110,000 protein binding interface structures to overcome the limited number of experimentally elucidated RNA-ligand complexes. Across four established single-chain benchmarks and three broader curated benchmarks, SMARTPocket consistently outperforms existing RNA pocket predictors and general biomolecular modeling approaches. The model generalizes to apo RNA structures when conformational changes are modest, identifies cryptic ligandable pockets, and recapitulates experimentally validated binding sites in the SARS-CoV-2 frameshifting element and an RNA aptamer evolved to bind small molecules. SMARTPocket-guided docking further improves near-native RNA-ligand pose recovery and computational efficiency compared with blind docking. These results establish SMARTPocket as a generalizable framework for structure-based identification of ligandable RNA pockets and for accelerating discovery of RNA-targeted small molecules.

22.
arXiv (CS.CL) 2026-06-18

GraphPO: Graph-based Policy Optimization for Reasoning Models

Reinforcement Learning with Verifiable Rewards (RLVR) has become a standard paradigm for enhancing the capability of large reasoning models. RLVR typically samples responses independently and optimizes the policy using from final answers. This paradigm has two limitations. First, independently responses often contain similar intermediate reasoning steps, causing redundant exploration and wasted computation. Second, sparse final-answer rewards make it hard to identify useful steps. Tree-based methods partly address this problem by sharing prefixes and comparing branches from the same prefix to provide fine-grained signals. However, tree branches are still expanded independently. When different branches reach similar reasoning states, they cannot share information and repeat similar exploration. Moreover, tree-based methods ignore such dispersion and only perform local comparisons within separate branches, which can lead to higher variance in advantage estimation. To address this challenge, we propose GraphPO (Graph-based Policy Optimization), a novel RL framework that represents rollouts as a directed acyclic graph, with reasoning steps as edges and semantic states summarized from the reasoning paths as nodes. GraphPO merges semantically equivalent reasoning paths into equivalence classes, allowing them to share suffixes and reallocating budget away from redundant expansions to diverse exploration. Furthermore, we assign efficiency advantages to incoming edges and correctness advantages to outgoing edges, thereby improving inference efficiency while deriving process supervision from outcome. Theory shows that GraphPO reduces advantage-estimation variance and enhances reasoning efficiency. Experiments on three LLMs across reasoning and agentic search benchmarks show that GraphPO consistently outperforms chain- and tree-based baselines with the same token budgets or response budgets.

23.
arXiv (quant-ph) 2026-06-12

Toward Entanglement Bootstrap for Conformal Field Theory in Any Dimension

arXiv:2606.12540v1 Announce Type: cross Abstract: Given a quantum critical wavefunction in any dimension, we propose a reconstructed Hamiltonian, analogous to the ones previously found for 1+1d CFT and for 2+1d bosonic liquid topologically-ordered states. We test numerically that, for known regularized approximate CFT groundstates (on the icosahedron and the fuzzy sphere), (1) they are close to the groundstate of their reconstructed Hamiltonian, and (2) the spectrum of their reconstructed Hamiltonian on the unit sphere has CFT properties (integer spacing of descendants) and matches known low-lying energies. We show that this provides an automated method to improve the finite-size effects in a fixed Hilbert space.

24.
arXiv (CS.LG) 2026-06-16

One-Step Generalization Ratio Guided Optimization for Domain Generalization

arXiv:2606.16301v1 Announce Type: new Abstract: Domain Generalization (DG) aims to train models that generalize to unseen target domains but often overfit to domain-specific features, known as undesired correlations. Gradient-based DG methods typically guide gradients in a dominant direction but often inadvertently reinforce spurious correlations. Recent work has employed dropout to regularize overconfident parameters, but has not explicitly adjusted gradient alignment or ensured balanced parameter updates. We propose GENIE (Generalization-ENhancing Iterative Equalizer), a novel optimizer that leverages the One-Step Generalization Ratio (OSGR) to quantify each parameter's contribution to loss reduction and assess gradient alignment. By dynamically equalizing OSGR via a preconditioning factor, GENIE prevents a small subset of parameters from dominating optimization, thereby promoting domain-invariant feature learning. Theoretically, GENIE balances convergence contribution and gradient alignment among parameters, achieving higher OSGR while retaining SGD's convergence rate. Empirically, it outperforms existing optimizers and enhances performance when integrated with various DG and single-DG methods.

25.
arXiv (CS.LG) 2026-06-19

DisjunctiveNet: Neural Symbolic Learning via Differentiable Convexified Optimization Layers

arXiv:2605.30456v2 Announce Type: replace Abstract: Many learning tasks in science and engineering are characterized by sparse datasets, which limits the effectiveness of purely data-driven approaches. At the same time, these problems are often accompanied by rich domain knowledge derived from physical laws, operational requirements, and expert heuristics. Such knowledge is frequently expressed as rules involving logical propositions and linear inequalities. Existing neuro-symbolic methods typically enforce these rules approximately through soft penalties, assume input-independent rules when designing specialized architectures, or rely on non-differentiable post-processing at inference time to achieve hard constraint satisfaction. While recent advances in differentiable optimization layers enable end-to-end feasibility enforcement within neural networks, extending these approaches to logical or mixed-integer rules remains challenging due to inherent nonconvexity. In this work, we propose a unified end-to-end framework for enforcing hard, input-dependent mixed integer linear constraints within neural networks. Our approach represents rules as disjunctive constraints and applies hierarchical convex relaxations to obtain convex hull formulations. These relaxations yield tractable linear constraints that can be embedded as differentiable optimization layers while enabling exact rule satisfaction. We demonstrate the effectiveness of the proposed framework on real-world datasets, achieving perfect rule satisfaction and strong predictive performance.